4-(1-Methylpropyl)-2-nitrophenol

HCID 19085CAS 3555-18-8

Substructure search Find similar structures

Basic information

Standard SMILES: CCC(C)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: GCDCKEORRIGZKI-UHFFFAOYSA-N
Molecular formula: C10H13NO3
Average molar mass: 195.21 g/mol
Monoisotopic mass: 195.08954328

Names & identifiers

Preferred name: 4-(1-Methylpropyl)-2-nitrophenol
IUPAC: 4-butan-2-yl-2-nitrophenol
English name: 4-(1-methylpropyl)-2-nitrophenol
Molecular formula: C10H13NO3
Molecular weight: 195.21512

Names & synonyms

4-(1-Methylpropyl)-2-nitrophenol3555-18-84-sec-Butyl-2-nitrophenolEINECS 222-611-3Phenol, 4-sec-butyl-2-nitro-DTXSID40871034RefChem:96939DTXCID60818709222-611-34-butan-2-yl-2-nitrophenolPhenol,4-(1-methylpropyl)-2-nitro-4-(butan-2-yl)-2-nitrophenol

Show more names

4-s-butyl-2-nitrophenolR676Q74TNRSCHEMBL10536423AKOS024323963Phenol, 4-(1-methylpropyl)-2-nitroPhenol, 4-(1-methylpropyl)-2-nitro-NS00048443

Database identifiers

CAS: 3555-18-8
PubChem CID: 19085
DTXSID: DTXSID40871034
UNII: R676Q74TNR
EC Number: 222-611-3
Nikkaji: J216.195H

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 202

Experimental & physicochemical properties

Kovats Retention Index1436

Physicochemical properties

Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Tremp et al. (1993)
FDA UNII: 676 Q74TNR · R676Q74TNR
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.